<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 13:01:19 UTC</creation_date>
  <update_date>2026-08-25 04:41:26 UTC</update_date>
  <accession/>
  <common_name>4-chloro-o-xylene</common_name>
  <class>SmallMolecule</class>
  <description>4-chloro-o-xylene is an organic compound with the formula C8H9Cl and an average molecular weight of 140.61 g/mol. 4-chloro-o-xylene belongs to the xylenes, a subclass of benzene and substituted derivatives within the organic compounds.

This compound is found in or released from 20 recorded sources across several sectors. Within drinking water and water supply, it is present in tap water, bottled water, desalinated water, and drinking water. It is found in aquatic systems and sediments, including freshwater, seawater, surface water, and groundwater. In the sector of wastewater, sanitation, and biosolids, the compound is identified in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Other recorded sources include irrigation water from agriculture and land management, as well as ballast water and bilge water from marine, shipping, and aquaculture. Additionally, it is associated with water heaters and water coolers in the appliances, HVAC, and refrigerants sector, along with three other sectors. Exposure to 4-chloro-o-xylene occurs through oral, inhalation, and touch routes.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C8H9Cl</chemical_formula>
  <average_molecular_weight>140.61</average_molecular_weight>
  <monisotopic_moleculate_weight>140.039278</monisotopic_moleculate_weight>
  <iupac_name>4-chloro-1,2-dimethylbenzene</iupac_name>
  <traditional_iupac>3,4-dimethylchlorobenzene</traditional_iupac>
  <cas_registry_number>615-60-1</cas_registry_number>
  <smiles>CC1=CC=C(Cl)C=C1C</smiles>
  <inchi>InChI=1S/C8H9Cl/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3</inchi>
  <inchikey>HNQLMBJUMVLFCF-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Xylenes</sub_class>
    <direct_parent>o-Xylenes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Chlorobenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Chlorobenzene</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>O-xylene</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>3.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.82</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.63</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.32e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-chloro-1,2-dimethylbenzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>140.61</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>140.039278</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC=C(Cl)C=C1C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H9Cl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H9Cl/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HNQLMBJUMVLFCF-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>40.95</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72279e1b00&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>32886</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>30471</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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</compound>
